methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate

C44H46N10O6+2 — CID 86578991

IUPACmethyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)[NH+]1CCCC1c1ncc(-c2ccc(-c3ncc(-c4cnc(C5CCC[NH+]5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cn3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H44N10O6/c1-59-43(57)51-36(28-11-5-3-6-12-28)41(55)53-21-9-15-34(53)39-47-25-32(49-39)27-17-19-30(20-18-27)38-45-23-31(24-46-38)33-26-48-40(50-33)35-16-10-22-54(35)42(56)37(52-44(58)60-2)29-13-7-4-8-14-29/h3-8,11-14,17-20,23-26,34-37H,9-10,15-16,21-22H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/p+2/t34?,35?,36-,37-/m1/s1
InChIKeyYZFDKWNKHLXDSX-YNPPORQASA-P
MW810.92 g/mol
LogP3.61
Rot. Bonds11

About methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 86578991) has the molecular formula C44H46N10O6+2 and a molecular weight of 810.92 g/mol. Its IUPAC name is methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID86578991
Molecular FormulaC44H46N10O6+2
Molecular Weight810.92 g/mol
Exact Mass810.36
IUPAC Namemethyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)[NH+]1CCCC1c1ncc(-c2ccc(-c3ncc(-c4cnc(C5CCC[NH+]5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cn3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H44N10O6/c1-59-43(57)51-36(28-11-5-3-6-12-28)41(55)53-21-9-15-34(53)39-47-25-32(49-39)27-17-19-30(20-18-27)38-45-23-31(24-46-38)33-26-48-40(50-33)35-16-10-22-54(35)42(56)37(52-44(58)60-2)29-13-7-4-8-14-29/h3-8,11-14,17-20,23-26,34-37H,9-10,15-16,21-22H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/p+2/t34?,35?,36-,37-/m1/s1
InChIKeyYZFDKWNKHLXDSX-YNPPORQASA-P
XLogP3.61
TPSA202.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.92
LogP ≤ 53.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

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methyl N-[(1S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxo-fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 44155044
benzyl (2R)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,8-dioxa-1-azaspiro[4.5]decane-1-carboxylate
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methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 86578991) is methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)[NH+]1CCCC1c1ncc(-c2ccc(-c3ncc(-c4cnc(C5CCC[NH+]5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cn3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is YZFDKWNKHLXDSX-YNPPORQASA-P. The full InChI is InChI=1S/C44H44N10O6/c1-59-43(57)51-36(28-11-5-3-6-12-28)41(55)53-21-9-15-34(53)39-47-25-32(49-39)27-17-19-30(20-18-27)38-45-23-31(24-46-38)33-26-48-40(50-33)35-16-10-22-54(35)42(56)37(52-44(58)60-2)29-13-7-4-8-14-29/h3-8,11-14,17-20,23-26,34-37H,9-10,15-16,21-22H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/p+2/t34?,35?,36-,37-/m1/s1.
What are the key properties of methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 810.92 g/mol, XLogP of 3.61, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[2-[5-[2-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 86578991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).